ethyl 1-(2-imidazol-1-ylethyl)-3-methylpyrrole-2-carboxylate

C13H17N3O2 — CID 105421743

IUPACethyl 1-(2-imidazol-1-ylethyl)-3-methylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)ccn1CCn1ccnc1
InChIInChI=1S/C13H17N3O2/c1-3-18-13(17)12-11(2)4-6-16(12)9-8-15-7-5-14-10-15/h4-7,10H,3,8-9H2,1-2H3
InChIKeyKHDSDAMAKITFEP-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.87
Rot. Bonds5

About ethyl 1-(2-imidazol-1-ylethyl)-3-methylpyrrole-2-carboxylate

ethyl 1-(2-imidazol-1-ylethyl)-3-methylpyrrole-2-carboxylate (PubChem CID 105421743) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is ethyl 1-(2-imidazol-1-ylethyl)-3-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-imidazol-1-ylethyl)-3-methylpyrrole-2-carboxylate
PubChem CID105421743
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Nameethyl 1-(2-imidazol-1-ylethyl)-3-methylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)ccn1CCn1ccnc1
InChIInChI=1S/C13H17N3O2/c1-3-18-13(17)12-11(2)4-6-16(12)9-8-15-7-5-14-10-15/h4-7,10H,3,8-9H2,1-2H3
InChIKeyKHDSDAMAKITFEP-UHFFFAOYSA-N
XLogP1.87
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-(3-ethylsulfonylpropyl)-3-methylpyrrole-2-carboxylate
CID 105421866
ethyl 3-(3-imidazol-1-ylpropoxy)benzoate
CID 139771562
ethyl 3-methyl-1-pent-4-ynylpyrrole-2-carboxylate
CID 105421735
ethyl 3-methyl-1-(3-pyrrolidin-1-ylpropyl)pyrrole-2-carboxylate
CID 105421684
ethyl 3-methyl-1-(1,2-oxazol-5-ylmethyl)pyrrole-2-carboxylate
CID 105421696
ethyl 1-(2-chloroprop-2-enyl)-3-methylpyrrole-2-carboxylate
CID 105421842
ethyl 5-[(2-imidazol-1-ylethylamino)methyl]-1-methylpyrazole-4-carboxylate
CID 116630932
ethyl 5-(2-imidazol-1-ylethoxy)thiophene-2-carboxylate
CID 10378238
ethyl 1-benzyl-4-(3-imidazol-1-ylpropylcarbamoyl)-3,5-dimethylpyrrole-2-carboxylate
CID 43954500
ethyl 1-(2,3-dihydroxypropyl)-3-methylpyrrole-2-carboxylate
CID 105421719
ethyl 1-[(1,3-diethylpyrazol-5-yl)methyl]-3-methylpyrrole-2-carboxylate
CID 105421707
1-(2-imidazol-1-ylethyl)-4-methylpyridin-2-one
CID 115777761

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-imidazol-1-ylethyl)-3-methylpyrrole-2-carboxylate?
The IUPAC name of ethyl 1-(2-imidazol-1-ylethyl)-3-methylpyrrole-2-carboxylate (CID 105421743) is ethyl 1-(2-imidazol-1-ylethyl)-3-methylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-(2-imidazol-1-ylethyl)-3-methylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-(2-imidazol-1-ylethyl)-3-methylpyrrole-2-carboxylate is CCOC(=O)c1c(C)ccn1CCn1ccnc1.
What is the InChIKey of ethyl 1-(2-imidazol-1-ylethyl)-3-methylpyrrole-2-carboxylate?
The InChIKey is KHDSDAMAKITFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-3-18-13(17)12-11(2)4-6-16(12)9-8-15-7-5-14-10-15/h4-7,10H,3,8-9H2,1-2H3.
What are the key properties of ethyl 1-(2-imidazol-1-ylethyl)-3-methylpyrrole-2-carboxylate?
ethyl 1-(2-imidazol-1-ylethyl)-3-methylpyrrole-2-carboxylate has a molecular weight of 247.30 g/mol, XLogP of 1.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-imidazol-1-ylethyl)-3-methylpyrrole-2-carboxylate is sourced from PubChem (CID 105421743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).